Isocytosine - CAS 108-53-2
Catalog: |
BB002282 |
Product Name: |
Isocytosine |
CAS: |
108-53-2 |
Synonyms: |
2-amino-1H-pyrimidin-6-one; 2-amino-1H-pyrimidin-6-one |
IUPAC Name: | 2-amino-1H-pyrimidin-6-one |
Description: | A useful intermediate for chemical modifications of base and sugar moieties in natural nucleosides. |
Molecular Weight: | 111.10 |
Molecular Formula: | C4H5N3O |
Canonical SMILES: | C1=CN=C(NC1=O)N |
InChI: | InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8) |
InChI Key: | XQCZBXHVTFVIFE-UHFFFAOYSA-N |
Boiling Point: | 252.7 °C |
Density: | 1.55 g/cm3 |
Storage: | Keep in dark place, Inert atmosphere, Room temperature |
MDL: | MFCD00057557 |
LogP: | 0.34560 |
GHS Hazard Statement: | H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2016002225-A1 | Inhibitors of bruton's tyrosine kinase | 20140702 |
WO-2015200697-A1 | Targeting human satellite ii (hsatii) | 20140625 |
US-2015366887-A1 | Substituted nucleosides, nucleotides and analogs thereof | 20140624 |
WO-2015200205-A1 | Substituted nucleosides, nucleotides and analogs thereof | 20140624 |
WO-2015200219-A1 | Substituted nucleosides, nucleotides and analogs thereof | 20140624 |
PMID | Publication Date | Title | Journal |
23122864 | 20121215 | Isocytosine-based inhibitors of xanthine oxidase: design, synthesis, SAR, PK and in vivo efficacy in rat model of hyperuricemia | Bioorganic & medicinal chemistry letters |
22722325 | 20120928 | Understanding the role of base stacking in nucleic acids. MD and QM analysis of tandem GA base pairs in RNA duplexes | Physical chemistry chemical physics : PCCP |
22483591 | 20120501 | Identification of novel isocytosine derivatives as xanthine oxidase inhibitors from a set of virtual screening hits | Bioorganic & medicinal chemistry |
21769372 | 20110907 | Ditopic triply hydrogen-bonded heterodimers | Organic & biomolecular chemistry |
21591661 | 20110707 | Comprehensive core-level study of the effects of isomerism, halogenation, and methylation on the tautomeric equilibrium of cytosine | The journal of physical chemistry. A |
Complexity: | 170 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 111.043261792 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 111.043261792 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 67.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -1 |
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